4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid

C13H17NO7 — CID 7566768

IUPAC4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C13H17NO7/c15-5-8-9(16)10(17)11(18)12(21-8)14-7-3-1-6(2-4-7)13(19)20/h1-4,8-12,14-18H,5H2,(H,19,20)/t8-,9-,10+,11-,12-/m1/s1
InChIKeyVXMVXDITZWJXJN-RMPHRYRLSA-N
MW299.28 g/mol
LogP-1.40
Rot. Bonds4

About 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid

4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid (PubChem CID 7566768) has the molecular formula C13H17NO7 and a molecular weight of 299.28 g/mol. Its IUPAC name is 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid
PubChem CID7566768
Molecular FormulaC13H17NO7
Molecular Weight299.28 g/mol
Exact Mass299.10
IUPAC Name4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C13H17NO7/c15-5-8-9(16)10(17)11(18)12(21-8)14-7-3-1-6(2-4-7)13(19)20/h1-4,8-12,14-18H,5H2,(H,19,20)/t8-,9-,10+,11-,12-/m1/s1
InChIKeyVXMVXDITZWJXJN-RMPHRYRLSA-N
XLogP-1.40
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.28
LogP ≤ 5-1.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid (CID 7566768) is 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid is O=C(O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid?
The InChIKey is VXMVXDITZWJXJN-RMPHRYRLSA-N. The full InChI is InChI=1S/C13H17NO7/c15-5-8-9(16)10(17)11(18)12(21-8)14-7-3-1-6(2-4-7)13(19)20/h1-4,8-12,14-18H,5H2,(H,19,20)/t8-,9-,10+,11-,12-/m1/s1.
What are the key properties of 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid?
4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid has a molecular weight of 299.28 g/mol, XLogP of -1.40, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid is sourced from PubChem (CID 7566768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).